1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine

C26H39F3N2 — CID 142475098

IUPAC1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H39F3N2/c1-20(2)18-24(31-16-12-23(13-17-31)30-14-6-5-7-15-30)19-25(3,4)21-8-10-22(11-9-21)26(27,28)29/h8-11,18,23-24H,5-7,12-17,19H2,1-4H3
InChIKeyQPLVKGBOUCBXSL-UHFFFAOYSA-N
MW436.61 g/mol
LogP6.66
Rot. Bonds6

About 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine

1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine (PubChem CID 142475098) has the molecular formula C26H39F3N2 and a molecular weight of 436.61 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine
PubChem CID142475098
Molecular FormulaC26H39F3N2
Molecular Weight436.61 g/mol
Exact Mass436.31
IUPAC Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H39F3N2/c1-20(2)18-24(31-16-12-23(13-17-31)30-14-6-5-7-15-30)19-25(3,4)21-8-10-22(11-9-21)26(27,28)29/h8-11,18,23-24H,5-7,12-17,19H2,1-4H3
InChIKeyQPLVKGBOUCBXSL-UHFFFAOYSA-N
XLogP6.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine?
The IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine (CID 142475098) is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine.
What is the SMILES notation for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine?
The canonical SMILES for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine is CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine?
The InChIKey is QPLVKGBOUCBXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3N2/c1-20(2)18-24(31-16-12-23(13-17-31)30-14-6-5-7-15-30)19-25(3,4)21-8-10-22(11-9-21)26(27,28)29/h8-11,18,23-24H,5-7,12-17,19H2,1-4H3.
What are the key properties of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine?
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine has a molecular weight of 436.61 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 142475098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).